N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide

C26H31ClN4O4S — CID 11678165

IUPACN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(C)nc2OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)cc1
InChIInChI=1S/C26H31ClN4O4S/c1-18-4-7-22(8-5-18)36(32,33)30-25-26(29-19(2)15-28-25)35-17-21-6-9-23(27)24(14-21)34-16-20-10-12-31(3)13-11-20/h4-9,14-15,20H,10-13,16-17H2,1-3H3,(H,28,30)
InChIKeyNAQJHQNDZTXCPG-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.85
Rot. Bonds9

About N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide

N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11678165) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide
PubChem CID11678165
Molecular FormulaC26H31ClN4O4S
Molecular Weight531.08 g/mol
Exact Mass530.18
IUPAC NameN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(C)nc2OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)cc1
InChIInChI=1S/C26H31ClN4O4S/c1-18-4-7-22(8-5-18)36(32,33)30-25-26(29-19(2)15-28-25)35-17-21-6-9-23(27)24(14-21)34-16-20-10-12-31(3)13-11-20/h4-9,14-15,20H,10-13,16-17H2,1-3H3,(H,28,30)
InChIKeyNAQJHQNDZTXCPG-UHFFFAOYSA-N
XLogP4.85
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide (CID 11678165) is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(C)nc2OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)cc1.
What is the InChIKey of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NAQJHQNDZTXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-18-4-7-22(8-5-18)36(32,33)30-25-26(29-19(2)15-28-25)35-17-21-6-9-23(27)24(14-21)34-16-20-10-12-31(3)13-11-20/h4-9,14-15,20H,10-13,16-17H2,1-3H3,(H,28,30).
What are the key properties of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide?
N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 531.08 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).